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MDPI-ZINC03850641

 MMsINC code: MMs02182858
Type: Neutral
Formula: C25H28OS
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCO
InChI:   InChI=1/C25H28OS/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19,26H,1-2,12-13,20-21H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.564 g/mol  logS: -6.49066  SlogP: 6.5759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184884  Sterimol/B1: 2.90334  Sterimol/B2: 5.8047  Sterimol/B3: 6.08793
  Sterimol/B4: 7.88205  Sterimol/L: 18.3666 
 
 Surface and Volume Properties
  Accessible surface: 674.435  Positive charged surface: 441.559  Negative charged surface: 232.876  Volume: 398
  Hydrophobic surface: 606.369  Hydrophilic surface: 68.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.